Ligand profile

ZINC22051296

Virtual-screening candidate from ZINC.

Bound to: VK055_3824 — modulator of DNA gyrase family protein

Via homolog UniProt P0AGG8 Formula C₂₆H₄₀N₂O₅
Tanimoto 0.59
Mol. weight 460.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22051296
UniProt (similar protein)
P0AGG8
Tanimoto
0.586
Target protein
VK055_3824

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 460.62 Da
LogP (Crippen) 4.01
H-bond donors 2
H-bond acceptors 4
TPSA 95.94 Ų
Rotatable bonds 14
Aromatic rings 1 / 2
Heavy atoms 33
Fraction sp³ C 0.65
Formula C₂₆H₄₀N₂O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 95.9
  • −1 ≤ LogP ≤ 5 4.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 460.6
  • LogP ≤ 5 4.01
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 95.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1COCc1ccccc1)C(C)C
InChI 
InChI=1S/C26H40N2O5/c1-4-5-7-13-21(16-23(29)30)25(31)27-24(19(2)3)26(32)28-15-10-14-22(28)18-33-17-20-11-8-6-9-12-20/h6,8-9,11-12,19,21-22,24H,4-5,7,10,13-18H2,1-3H3,(H,27,31)(H,29,30)/t21-,22+,24+/m1/s1
InChIKey 
TZIFCEWJMUBZFT-GPXNEJASSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
BB2
Homolog
P0AGG8

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3824.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 10

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)